(3S,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
基本情報
- CAS
98474-21-6- 標準SMILES
C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@@](C)(O)C[C@@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1- InChIKey
FJSYXNOFZQFOAN-ZTSZIRTFSA-N- 分子式
- C43H56O17
- 平均分子量
- 844.9 g/mol
- 単同位体質量
- 844.35175031
名称と識別子
- 優先名称
- (3S,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- IUPAC
- (3S,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- 英語名
- kerriamycin B
- 分子式
- C43H56O17
- 分子量
- 844.9
名称と別名
Antibiotic A 32Y2NSC 372208(3S,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trioneウルダマイシンAurdamycin Akerriamycin B(3R,4aR,12bS)-9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-β-D-arabino-hexopyranosyl]-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-12b-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-benz[a]anthracene-1,7,12(2H)-trioneBenz[a]anthracene-1,7,12(2H)-trione, 9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-β-D-arabino-hexopyranosyl]-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-12b-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-, (3R,4aR...
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 257 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 17
- 回転可能結合数
- 7
- 重原子数
- 60
- 形式電荷
- 0
- 複雑度
- 1,740
物理化学的性質
- 沸点
- 1019.2 · 1019.2±65.0 °C(Predicted)
- 比重(密度)
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- Dichloromethane: soluble,DMSO: soluble,Ethanol: soluble,Methanol: soluble
- 外見
- A solid
- 酸解離定数(Pka)
- 5.97 · 5.97±0.70(Predicted)
化学と産業
応用分野
説明Urdamycin A is a bacterial metabolite originally isolated from S. fradiae that has antibacterial and anticancer activities. It is active against a variety of Gram-positive and Gram-negative bacteria, including B. subtilis and strains of Arthrobacter and Streptomyces, but not the fungus S. cerevisiae, in a disc assay when used at a concentration of 1 mg/ml. Urdamycin A is cytotoxic to L1210 and HT-29, but not A549, cancer cells (IC50s = 7.5, 5, and >10 μg/ml, respectively).
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